Postdoctoral Research Associate - Advanced Computing Chemistry & Materials

Requisition

Oak Ridge National Laboratory is the largest U.S. Department of Energy science and energy laboratory, conducting basic and applied research to deliver transformative solutions to compelling problems in energy and security.

We are seeking a Postdoctoral Research Associate in the Advanced Computing for Chemistry and Materials Group within the National Center for Computational Sciences (NCCS), Computing and Computational Sciences Directorate (CCSD) at Oak Ridge National Laboratory (ORNL). The role involves leading-edge computational chemistry/materials research and development for applications in material sciences and condensed matter physics.

This position focuses on the development and application of first‑principles methods and their incorporation into agentic AI workflows for materials discovery. Emphasis is placed on robust, efficient, and sustainable software development practices, including testing and documentation. Scientific efforts target ground‑state, finite‑temperature, and linear‑response properties of alloys, magnetic, and quantum materials.

Close collaborations are expected with ORNL researchers in materials and nano‑science, AI, and computational science, enabling the prediction of material properties and the development of novel high‑performance computing methods for first‑principles calculations.

• Establish, communicate, and use best practices for effectively utilizing HPC resources.
• Debug, profile, and tune first‑principles materials applications for high performance.
• Adapt, develop, and publish applications and algorithms that scale to OLCF computers.
• Apply and improve advanced computational methodologies to calculate and optimize materials to meet scientific objectives.
• Conduct collaborative research and report results in journal publications, conference papers, and technical manuals.

• A Ph.D. in Condensed Matter Physics, Materials Science, Chemistry, Applied Mathematics, or a related field completed within the last five years.
• Basic understanding of parallel application development techniques (parallel programming models, algorithms, and software).
• Experience in theoretical and computational physics or material sciences.

• Background in the development, implementation, and application of ab‑initio electronic structure methods for solid‑state systems.
• Proficient skills in common scientific programming languages such as C/C++ and Fortran.
• Experience in parallel programming with MPI, OpenMP, CUDA, HIP, and application‑specific libraries.
• Experience in developing, debugging, and profiling massively parallel codes.
• Experience in multiple scattering methods (Korringa–Kohn–Rostocker) or real‑space methods for electronic structure calculations.
• Excellent written and oral communication skills.
• Ability to communicate with and participate creatively in collaborative teams.
• Ability to function independently in a fast‑paced research environment, set priorities to accomplish multiple tasks within deadlines, and adapt strategies.

For employment at Oak Ridge National Laboratory (ORNL), a Real –compliant form of identification will be required. Additionally, ORNL is subject to Department of Energy (DOE) access restrictions. All employees must obtain and maintain a federal Personal Identity Verification (PIV) card as mandated by Homeland Security Presidential Directive 12 (HSPD‑12) and DOE Order 473.1A, which requires a favorable post‑employment background investigation.

To obtain this credential, new employees must successfully complete and pass a Federal Tier 1 background check investigation. This investigation includes a declaration of illegal drug activities, including use, supply, possession, or manufacture within the last year. This includes marijuana and cannabis derivatives, which are still considered illegal under federal law, regardless of state laws.

ORNL is an equal‑opportunity employer. All qualified applicants, including individuals with disabilities and protected veterans, are encouraged to apply. UT‑Battelle is an E‑Verify employer.